1-[(E,7S)-7-methoxyoct-1-enyl]-3-propan-2-ylbenzene

C18H28O — CID 89406266

IUPAC1-[(E,7S)-7-methoxyoct-1-enyl]-3-propan-2-ylbenzene
SMILESCO[C@@H](C)CCCC/C=C/c1cccc(C(C)C)c1
InChIInChI=1S/C18H28O/c1-15(2)18-13-9-12-17(14-18)11-8-6-5-7-10-16(3)19-4/h8-9,11-16H,5-7,10H2,1-4H3/b11-8+/t16-/m0/s1
InChIKeyRPTMMBATOSJQGS-KXKDPZRNSA-N
MW260.42 g/mol
LogP5.42
Rot. Bonds8

About 1-[(E,7S)-7-methoxyoct-1-enyl]-3-propan-2-ylbenzene

1-[(E,7S)-7-methoxyoct-1-enyl]-3-propan-2-ylbenzene (PubChem CID 89406266) has the molecular formula C18H28O and a molecular weight of 260.42 g/mol. Its IUPAC name is 1-[(E,7S)-7-methoxyoct-1-enyl]-3-propan-2-ylbenzene.

Molecular Properties

Compound Name1-[(E,7S)-7-methoxyoct-1-enyl]-3-propan-2-ylbenzene
PubChem CID89406266
Molecular FormulaC18H28O
Molecular Weight260.42 g/mol
Exact Mass260.21
IUPAC Name1-[(E,7S)-7-methoxyoct-1-enyl]-3-propan-2-ylbenzene
SMILESCO[C@@H](C)CCCC/C=C/c1cccc(C(C)C)c1
InChIInChI=1S/C18H28O/c1-15(2)18-13-9-12-17(14-18)11-8-6-5-7-10-16(3)19-4/h8-9,11-16H,5-7,10H2,1-4H3/b11-8+/t16-/m0/s1
InChIKeyRPTMMBATOSJQGS-KXKDPZRNSA-N
XLogP5.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.42
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(3-propan-2-ylphenyl)but-3-enal
CID 170481683
methyl 4-(3-propan-2-ylphenyl)but-3-enoate
CID 170500709
N-[4-(3-propan-2-ylphenyl)but-3-enyl]acetamide
CID 170488487
1-[(E)-4-methyl-4-[(2-methylpropan-2-yl)oxy]pent-1-enyl]-3-propan-2-ylbenzene
CID 89406215
(2R)-2-methyl-5-(3-propan-2-ylphenyl)pent-4-en-1-ol
CID 91359945
ethane;1-[(E)-3-methylbut-1-enyl]-3-propan-2-ylbenzene
CID 158762166
1-[3-(6-hydroxyiminohex-1-enyl)phenyl]hexan-1-ol
CID 173326624
1-(3-methylundecyl)-3-nonadec-1-enylbenzene
CID 173180950
(E)-6-(3-methoxyphenyl)hex-5-en-1-ol
CID 14739737
6-[3-(1-hydroxyhexyl)phenyl]-2-methylhex-5-enoic acid
CID 67713205
(Z)-14-methoxypentadec-7-ene
CID 87205017
5-[2-[3-(6-hydroxy-7-methyloct-1-enyl)phenyl]ethenyl]benzene-1,3-diol
CID 57121444

Frequently Asked Questions

What is the IUPAC name of 1-[(E,7S)-7-methoxyoct-1-enyl]-3-propan-2-ylbenzene?
The IUPAC name of 1-[(E,7S)-7-methoxyoct-1-enyl]-3-propan-2-ylbenzene (CID 89406266) is 1-[(E,7S)-7-methoxyoct-1-enyl]-3-propan-2-ylbenzene.
What is the SMILES notation for 1-[(E,7S)-7-methoxyoct-1-enyl]-3-propan-2-ylbenzene?
The canonical SMILES for 1-[(E,7S)-7-methoxyoct-1-enyl]-3-propan-2-ylbenzene is CO[C@@H](C)CCCC/C=C/c1cccc(C(C)C)c1.
What is the InChIKey of 1-[(E,7S)-7-methoxyoct-1-enyl]-3-propan-2-ylbenzene?
The InChIKey is RPTMMBATOSJQGS-KXKDPZRNSA-N. The full InChI is InChI=1S/C18H28O/c1-15(2)18-13-9-12-17(14-18)11-8-6-5-7-10-16(3)19-4/h8-9,11-16H,5-7,10H2,1-4H3/b11-8+/t16-/m0/s1.
What are the key properties of 1-[(E,7S)-7-methoxyoct-1-enyl]-3-propan-2-ylbenzene?
1-[(E,7S)-7-methoxyoct-1-enyl]-3-propan-2-ylbenzene has a molecular weight of 260.42 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E,7S)-7-methoxyoct-1-enyl]-3-propan-2-ylbenzene is sourced from PubChem (CID 89406266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).